© 1983

Charge Distributions and Chemical Effects

A New Approach to the Electronic Structure and Energy of Molecules


Table of contents

  1. Front Matter
    Pages i-xiii
  2. Sándor Fliszár
    Pages 1-6
  3. Sándor Fliszár
    Pages 7-23
  4. Sándor Fliszár
    Pages 25-40
  5. Sándor Fliszár
    Pages 101-118
  6. Sándor Fliszár
    Pages 119-142
  7. Sándor Fliszár
    Pages 143-163
  8. Sándor Fliszár
    Pages 165-180
  9. Sándor Fliszár
    Pages 181-189
  10. Back Matter
    Pages 191-205

About this book


The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds plus a host of subsidiary "effects", like y-gauche, skew pentane, ring-strain, etc. , giving an overall picture in terms of topological characteristics. The latter approach can be successful, particularly if a sufficient number of particular topological situations have been parametrized (which is an empir­ ical way of "understanding" chemistry), but also contains the seed for difficulties. Indeed, the danger exists of unduly ascribing a physical meaning to corrective terms whose function is primarily to account in an empirical fashion for discrepancies between "expected" and observed results. The link between this type of empirical approach and the knowledge that the ground state energy is uniquely determined by the electron density is lost somewhere along the road, although some of the "steric effects" are here and there vaguely traced back to electronic effects. The approach presented in this monograph goes back to the fundamen­ tals in that it is exclusively based on interactions involving nuclear and electronic charges. Confining the study to molecules in their equilibrium geometry, the problem of molecular energies is reduced to its electrostatic aspects, explicitly involving local electron populations.


Bindungsenergie Ladungsverteilung chemistry molecule quantum theory

Authors and affiliations

  1. 1.Département de chimie, Faculté des arts et des sciencesUniversité de MontréalMontréalCanada

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